Publications
2013
Beyond the Numbers: Charting Chemical Reaction Space
Paul M. Murray, Simon N. G. Tyler, and Jonathan D. Moseley
Org. Process Res. Dev. ASAP
Fragment-based lead discovery grows up - News and Analysis
Monya Baker
NATURE REVIEWS, DRUG DISCOVERY, VOLUME 12, JANUARY 2013, page 5
2012
Continuous Preparation of Arylmagnesium Reagents in Flow with Inline IR Monitoring
Brodmann, Tobias; Koos, Peter; Metzger, Albrecht; Knochel, Paul; Ley, Steven V., Organic Process Research & Development, No. 16 (May 18, 2012), pp. 1102 - 1113
Fragment-Based Approaches in Drug Discovery and Chemical Biology
Duncan E. Scott, Anthony G. Coyne, Sean A. Hudson, and Chris Abell, Biochemistry 2012, 51, 4990−5003
Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality of Molecules
Nicholas C. Firth, Nathan Brown, and Julian Blagg, Journal of Chemical Information and Modelling
ABSTRACT: We describe a computational method, plane of best fit
(PBF), to quantify and characterize the 3D character of molecules. This
method is rapid and amenable to analysis of large diverse data sets. We
compare PBF with alternative literature methods used to assess 3D
character and apply the method to diverse data sets of fragment-like,
drug-like, and natural product compound libraries. We show that
exemplar fragment libraries underexploit the potential of 3D character
in fragment-like chemical space and that drug-like molecules in the
libraries examined are predominantly 2D in character.
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Lars Ruddigkeit, Ruud van Deursen, Lorenz C. Blum and Jean-Louis Reymond; J. Chem. Inf. Model., 2012, 52 (11), pp 2864–2875
Structural Biology and Drug Discovery of Difficult Targets: The Limits of Ligandability
Surade, Sachin; Blundell, Tom L., Chemistry & Biology (2012), 19(1), 42-50
Using Fragment-Based Technologies to Target Protein-Protein Interactions
Justin F. Bower and Andrew Pannifer; Current Pharmaceutical Design, Volume 18, Number 30, October 2012 , pp. 4685-4696(12)
Quantifying the chemical beauty of drugs
Bickerton, G. Richard; Paolini, Gaia V.; Besnard, Jeremy; Muresan, Sorel; Hopkins, Andrew L., Nature Chemistry (2012), 4(2), 90-98
Design, Synthesis and Biological Evaluation of Trypanosoma brucei Trypanothione Synthetase Inhibitors
Spinks, Daniel; Torrie, Leah S.; Thompson, Stephen; Harrison, Justin R.; Frearson, Julie A.; Read, Kevin D.; Fairlamb, Alan H.; Wyatt, Paul G.; Gilbert, Ian H., ChemMedChem (2012), 7(1), 95-106